Computational Biochemistry Publications

Publications in Computational Biochemistry

Explore the most influential research papers and scholarly works that have shaped Computational Biochemistry. Use the concept filter below to focus on a specific sub-area of research.

Computational Biochemistry

10K

Publications

894.9K

Citations

Showing yearly statistics from 2000-2026.

Page 1

	Year	Citations
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Thom H. Dunning The Journal of Chemical Physics Primitive Basis SetsEngineeringMany-body Quantum PhysicGaussian Basis SetsComputational Chemistry	1989	31.2K
LINCS: A linear constraint solver for molecular simulations Berk Hess, Henk Bekker, Herman J. C. Berendsen, Journal of Computational Chemistry Linear Constraint SolverBond ConstraintsMolecular SciencesShake AlgorithmEngineering	1997	16.6K
<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations Bernard R. Brooks, Robert E. Bruccoleri, Barry D. Olafson, Journal of Computational Chemistry EngineeringMolecular BiologyEmpirical Energy FunctionComputational ChemistryEnergy Minimization	1983	14.9K
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function Garrett M. Morris, David S. Goodsell, Robert S. Halliday, Journal of Computational Chemistry EngineeringMolecular BiologyComputational ChemistryBiological ComputingMolecular Dynamics	1998	10.7K
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB James Maier, Carmenza Martinez, Koushik Kasavajhala, Journal of Chemical Theory and Computation Structural BioinformaticsBiomolecular Structure PredictionAmber Ff12sb ParameterMolecular BiologyProtein Side Chain	2015	10.6K
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules R. Ditchfield, Warren J. Hehre, John A. Pople The Journal of Chemical Physics Extended Basis SetEngineeringTheoretical Inorganic ChemistrySelf-consistent Molecular-orbital MethodsGaussian Function	1971	10.4K
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model Vincenzo Barone, Maurizio Cossi The Journal of Physical Chemistry A EngineeringComputational ChemistryChemistrySolution (Chemistry)Quantum Calculation	1998	9.7K
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11–18 A. D. McLean, G. S. Chandler The Journal of Chemical Physics Molecular CalculationsMolecular ComputationsPhysicsBasis SetsNatural Sciences	1980	9.5K
THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method S. Madan Kumar, John M. Rosenberg, Djamal Bouzida, Journal of Computational Chemistry Biophysical ModelingEngineeringMolecular BiologyComputational ChemistryMean Force Calculations	1992	6.8K
An improved algorithm for reaction path following Carlos A. Gonzalez, H. Bernhard Schlegel The Journal of Chemical Physics EngineeringComputational ChemistryChemistryEnergy MinimizationChemical Engineering	1989	6.1K
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules R. Stratmann, Gustavo E. Scuseria, Michael J. Frisch The Journal of Chemical Physics Excited Energy CalculationsLocalized Excited StateEngineeringExcitation Energy TransferComputational Chemistry	1998	5K
The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin William L. Jorgensen, Julian Tirado‐Rives Journal of the American Chemical Society EngineeringPotential FunctionsProtein AssemblyAltmetric Attention ScorePeptide Science	1988	5K

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